Chem
J-GLOBAL ID：200907052659884887   Nikkaji number：J1.932.902J

Demethylregelin

デメチルレゲリン
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C30H46O4
Molecular formula furigana： C30-H46-O4
Molecular weight： 470.694
InChI： InChI=1S/C30H46O4/c1-17-18(25(33)34)16-23(32)28(5)14-15-29(6)19(24(17)28)8-9-21-27(4)12-11-22(31)26(2,3)20(27)10-13-30(21,29)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,23-,24-,27-,28-,29+,30+/m0/s1
InChI key： QGMNTKNSMLYTKS-BHHXOIJJSA-N
SMILES： C[C@H]1[C@@H](C[C@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]12)C(=O)O
Systematic name  (3)：
  • 3-オキソ-22α-ヒドロキシウルサ-12-エン-30-酸
  • (1R,2R,4S,4aR,6aS,6bR,8aR,12aR,12bR,14bS)-4-ヒドロキシ-1,4a,6a,6b,9,9,12a-ヘプタメチル-10-オキソ-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-イコサヒドロピセン-2-カルボン酸
  • (1R,2R,4S,4aR,6aS,6bR,8aR,12aR,12bR,14bS)-4-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid
Other name (3)：
  • 3-Oxo-22α-hydroxyurs-12-ene-30-oic acid
  • デメチルレゲリン
  • Demethylregelin
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